2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 18891
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-5(2)7-4-3-6(9(12)13)8(11)10-7/h3-5H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: ZQOMVYJXWOMHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-Isopropyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 6-isopropyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid; 6-Isopropyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• CAS Number: 98483-00-2
• MDL Number: MFCD08445771; MFCD20502659
• PubChem SID: 160982198
• PubChem CID: 13543670

CALCULATED PROPERTIES

• Acid pKa: 4.1907554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.63376623
• LogD (pH = 7.4): -2.3460872
• Log P: 0.6936729
• Molar Refractivity: 48.9343 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.184

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%